USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 268 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ASN : amide:sc= 0 K(o=0,f=-1.5) USER MOD Single : A 1 ASN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00356 USER MOD Single : A 8 TYR OH : rot 180:sc= -0.0508 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.349 X(o=-0.35,f=-0.0031) USER MOD Single : A 21 SER OG : rot -55:sc= 0.751 USER MOD Single : A 24 SER OG : rot 180:sc= 0.0288 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= -0.141 X(o=-0.14,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 2.243 -6.413 0.282 1.00 1.54 N ATOM 2 CA ASN A 1 2.021 -5.066 -0.231 1.00 44.32 C ATOM 3 C ASN A 1 0.747 -5.005 -1.068 1.00 62.41 C ATOM 4 O ASN A 1 0.590 -5.752 -2.034 1.00 63.03 O ATOM 5 CB ASN A 1 3.218 -4.614 -1.071 1.00 22.23 C ATOM 6 CG ASN A 1 3.172 -3.133 -1.394 1.00 22.14 C ATOM 7 OD1 ASN A 1 2.380 -2.386 -0.819 1.00 42.34 O ATOM 8 ND2 ASN A 1 4.024 -2.702 -2.317 1.00 74.41 N ATOM 0 H1 ASN A 1 3.115 -6.429 0.848 1.00 1.54 H new ATOM 0 H2 ASN A 1 1.438 -6.695 0.878 1.00 1.54 H new ATOM 0 H3 ASN A 1 2.334 -7.077 -0.513 1.00 1.54 H new ATOM 0 HA ASN A 1 1.908 -4.395 0.620 1.00 44.32 H new ATOM 0 HB2 ASN A 1 4.140 -4.837 -0.534 1.00 22.23 H new ATOM 0 HB3 ASN A 1 3.243 -5.185 -1.999 1.00 22.23 H new ATOM 0 HD21 ASN A 1 4.040 -1.715 -2.575 1.00 74.41 H new ATOM 0 HD22 ASN A 1 4.663 -3.358 -2.767 1.00 74.41 H new ATOM 15 N VAL A 2 -0.161 -4.111 -0.690 1.00 44.15 N ATOM 16 CA VAL A 2 -1.421 -3.951 -1.407 1.00 24.34 C ATOM 17 C VAL A 2 -1.180 -3.572 -2.863 1.00 54.44 C ATOM 18 O VAL A 2 -0.037 -3.484 -3.312 1.00 54.14 O ATOM 19 CB VAL A 2 -2.309 -2.879 -0.748 1.00 24.02 C ATOM 20 CG1 VAL A 2 -2.724 -3.314 0.649 1.00 32.32 C ATOM 21 CG2 VAL A 2 -1.585 -1.541 -0.705 1.00 74.43 C ATOM 0 H VAL A 2 -0.048 -3.486 0.108 1.00 44.15 H new ATOM 0 HA VAL A 2 -1.934 -4.912 -1.365 1.00 24.34 H new ATOM 0 HB VAL A 2 -3.211 -2.760 -1.348 1.00 24.02 H new ATOM 0 HG11 VAL A 2 -3.351 -2.544 1.099 1.00 32.32 H new ATOM 0 HG12 VAL A 2 -3.283 -4.248 0.588 1.00 32.32 H new ATOM 0 HG13 VAL A 2 -1.836 -3.463 1.263 1.00 32.32 H new ATOM 0 HG21 VAL A 2 -2.227 -0.795 -0.236 1.00 74.43 H new ATOM 0 HG22 VAL A 2 -0.666 -1.643 -0.128 1.00 74.43 H new ATOM 0 HG23 VAL A 2 -1.343 -1.225 -1.720 1.00 74.43 H new ATOM 31 N ASP A 3 -2.265 -3.347 -3.597 1.00 1.11 N ATOM 32 CA ASP A 3 -2.173 -2.975 -5.004 1.00 2.42 C ATOM 33 C ASP A 3 -3.326 -2.058 -5.400 1.00 1.31 C ATOM 34 O ASP A 3 -4.296 -1.906 -4.657 1.00 3.01 O ATOM 35 CB ASP A 3 -2.173 -4.225 -5.885 1.00 41.42 C ATOM 36 CG ASP A 3 -3.302 -5.176 -5.541 1.00 23.05 C ATOM 37 OD1 ASP A 3 -3.011 -6.329 -5.157 1.00 45.43 O ATOM 38 OD2 ASP A 3 -4.476 -4.768 -5.653 1.00 53.11 O ATOM 0 H ASP A 3 -3.218 -3.416 -3.241 1.00 1.11 H new ATOM 0 HA ASP A 3 -1.237 -2.436 -5.152 1.00 2.42 H new ATOM 0 HB2 ASP A 3 -2.257 -3.929 -6.931 1.00 41.42 H new ATOM 0 HB3 ASP A 3 -1.220 -4.743 -5.776 1.00 41.42 H new ATOM 43 N VAL A 4 -3.213 -1.447 -6.575 1.00 71.34 N ATOM 44 CA VAL A 4 -4.246 -0.545 -7.071 1.00 22.14 C ATOM 45 C VAL A 4 -5.298 -1.302 -7.873 1.00 33.23 C ATOM 46 O VAL A 4 -6.160 -0.698 -8.512 1.00 3.11 O ATOM 47 CB VAL A 4 -3.645 0.566 -7.952 1.00 71.34 C ATOM 48 CG1 VAL A 4 -4.634 1.709 -8.119 1.00 74.14 C ATOM 49 CG2 VAL A 4 -2.336 1.065 -7.361 1.00 5.11 C ATOM 0 H VAL A 4 -2.416 -1.560 -7.202 1.00 71.34 H new ATOM 0 HA VAL A 4 -4.716 -0.092 -6.198 1.00 22.14 H new ATOM 0 HB VAL A 4 -3.437 0.151 -8.938 1.00 71.34 H new ATOM 0 HG11 VAL A 4 -4.192 2.484 -8.744 1.00 74.14 H new ATOM 0 HG12 VAL A 4 -5.543 1.337 -8.591 1.00 74.14 H new ATOM 0 HG13 VAL A 4 -4.877 2.126 -7.142 1.00 74.14 H new ATOM 0 HG21 VAL A 4 -1.926 1.850 -7.997 1.00 5.11 H new ATOM 0 HG22 VAL A 4 -2.516 1.464 -6.363 1.00 5.11 H new ATOM 0 HG23 VAL A 4 -1.627 0.240 -7.299 1.00 5.11 H new ATOM 59 N ARG A 5 -5.223 -2.628 -7.834 1.00 60.51 N ATOM 60 CA ARG A 5 -6.169 -3.469 -8.558 1.00 40.11 C ATOM 61 C ARG A 5 -7.416 -3.731 -7.719 1.00 20.53 C ATOM 62 O ARG A 5 -7.343 -4.349 -6.656 1.00 63.32 O ATOM 63 CB ARG A 5 -5.513 -4.796 -8.945 1.00 0.40 C ATOM 64 CG ARG A 5 -4.446 -4.657 -10.019 1.00 31.23 C ATOM 65 CD ARG A 5 -5.038 -4.171 -11.332 1.00 43.53 C ATOM 66 NE ARG A 5 -4.088 -4.283 -12.436 1.00 25.34 N ATOM 67 CZ ARG A 5 -3.828 -5.422 -13.069 1.00 15.10 C ATOM 68 NH1 ARG A 5 -4.446 -6.539 -12.710 1.00 62.13 N ATOM 69 NH2 ARG A 5 -2.951 -5.444 -14.064 1.00 23.32 N ATOM 0 H ARG A 5 -4.517 -3.143 -7.309 1.00 60.51 H new ATOM 0 HA ARG A 5 -6.466 -2.941 -9.464 1.00 40.11 H new ATOM 0 HB2 ARG A 5 -5.067 -5.244 -8.057 1.00 0.40 H new ATOM 0 HB3 ARG A 5 -6.283 -5.483 -9.296 1.00 0.40 H new ATOM 0 HG2 ARG A 5 -3.679 -3.959 -9.684 1.00 31.23 H new ATOM 0 HG3 ARG A 5 -3.956 -5.618 -10.173 1.00 31.23 H new ATOM 0 HD2 ARG A 5 -5.932 -4.750 -11.563 1.00 43.53 H new ATOM 0 HD3 ARG A 5 -5.350 -3.132 -11.226 1.00 43.53 H new ATOM 0 HE ARG A 5 -3.598 -3.441 -12.737 1.00 25.34 H new ATOM 0 HH11 ARG A 5 -5.122 -6.525 -11.947 1.00 62.13 H new ATOM 0 HH12 ARG A 5 -4.245 -7.412 -13.197 1.00 62.13 H new ATOM 0 HH21 ARG A 5 -2.476 -4.586 -14.344 1.00 23.32 H new ATOM 0 HH22 ARG A 5 -2.752 -6.319 -14.549 1.00 23.32 H new ATOM 83 N TYR A 6 -8.559 -3.258 -8.203 1.00 3.25 N ATOM 84 CA TYR A 6 -9.821 -3.439 -7.496 1.00 12.52 C ATOM 85 C TYR A 6 -10.832 -4.179 -8.367 1.00 0.44 C ATOM 86 O TYR A 6 -12.022 -3.860 -8.366 1.00 23.51 O ATOM 87 CB TYR A 6 -10.391 -2.084 -7.072 1.00 53.35 C ATOM 88 CG TYR A 6 -10.442 -1.071 -8.194 1.00 0.00 C ATOM 89 CD1 TYR A 6 -9.379 -0.206 -8.424 1.00 63.50 C ATOM 90 CD2 TYR A 6 -11.553 -0.978 -9.023 1.00 10.31 C ATOM 91 CE1 TYR A 6 -9.421 0.721 -9.447 1.00 44.01 C ATOM 92 CE2 TYR A 6 -11.603 -0.054 -10.049 1.00 71.42 C ATOM 93 CZ TYR A 6 -10.535 0.793 -10.257 1.00 64.21 C ATOM 94 OH TYR A 6 -10.581 1.715 -11.277 1.00 72.15 O ATOM 0 H TYR A 6 -8.637 -2.746 -9.082 1.00 3.25 H new ATOM 0 HA TYR A 6 -9.627 -4.039 -6.607 1.00 12.52 H new ATOM 0 HB2 TYR A 6 -11.397 -2.229 -6.679 1.00 53.35 H new ATOM 0 HB3 TYR A 6 -9.786 -1.683 -6.259 1.00 53.35 H new ATOM 0 HD1 TYR A 6 -8.505 -0.260 -7.792 1.00 63.50 H new ATOM 0 HD2 TYR A 6 -12.392 -1.639 -8.863 1.00 10.31 H new ATOM 0 HE1 TYR A 6 -8.586 1.386 -9.612 1.00 44.01 H new ATOM 0 HE2 TYR A 6 -12.474 0.005 -10.685 1.00 71.42 H new ATOM 0 HH TYR A 6 -11.434 1.634 -11.753 1.00 72.15 H new ATOM 104 N THR A 7 -10.349 -5.170 -9.110 1.00 15.23 N ATOM 105 CA THR A 7 -11.208 -5.956 -9.986 1.00 74.10 C ATOM 106 C THR A 7 -11.424 -7.359 -9.430 1.00 63.25 C ATOM 107 O THR A 7 -11.839 -8.266 -10.152 1.00 61.23 O ATOM 108 CB THR A 7 -10.617 -6.063 -11.404 1.00 41.13 C ATOM 109 OG1 THR A 7 -9.188 -5.990 -11.346 1.00 10.51 O ATOM 110 CG2 THR A 7 -11.151 -4.954 -12.298 1.00 43.22 C ATOM 0 H THR A 7 -9.367 -5.447 -9.122 1.00 15.23 H new ATOM 0 HA THR A 7 -12.165 -5.438 -10.038 1.00 74.10 H new ATOM 0 HB THR A 7 -10.914 -7.023 -11.826 1.00 41.13 H new ATOM 0 HG1 THR A 7 -8.820 -6.061 -12.251 1.00 10.51 H new ATOM 0 HG21 THR A 7 -10.719 -5.050 -13.294 1.00 43.22 H new ATOM 0 HG22 THR A 7 -12.236 -5.030 -12.364 1.00 43.22 H new ATOM 0 HG23 THR A 7 -10.880 -3.986 -11.877 1.00 43.22 H new ATOM 118 N TYR A 8 -11.140 -7.531 -8.144 1.00 62.03 N ATOM 119 CA TYR A 8 -11.301 -8.825 -7.492 1.00 60.23 C ATOM 120 C TYR A 8 -11.036 -8.717 -5.994 1.00 11.13 C ATOM 121 O TYR A 8 -10.918 -7.618 -5.451 1.00 23.43 O ATOM 122 CB TYR A 8 -10.357 -9.855 -8.115 1.00 42.23 C ATOM 123 CG TYR A 8 -8.894 -9.567 -7.862 1.00 14.15 C ATOM 124 CD1 TYR A 8 -8.143 -10.377 -7.019 1.00 62.23 C ATOM 125 CD2 TYR A 8 -8.264 -8.484 -8.463 1.00 34.41 C ATOM 126 CE1 TYR A 8 -6.806 -10.118 -6.784 1.00 14.32 C ATOM 127 CE2 TYR A 8 -6.928 -8.218 -8.234 1.00 73.33 C ATOM 128 CZ TYR A 8 -6.204 -9.038 -7.394 1.00 3.41 C ATOM 129 OH TYR A 8 -4.873 -8.775 -7.163 1.00 2.14 O ATOM 0 H TYR A 8 -10.797 -6.790 -7.532 1.00 62.03 H new ATOM 0 HA TYR A 8 -12.331 -9.151 -7.638 1.00 60.23 H new ATOM 0 HB2 TYR A 8 -10.598 -10.842 -7.720 1.00 42.23 H new ATOM 0 HB3 TYR A 8 -10.531 -9.891 -9.190 1.00 42.23 H new ATOM 0 HD1 TYR A 8 -8.612 -11.223 -6.539 1.00 62.23 H new ATOM 0 HD2 TYR A 8 -8.829 -7.839 -9.120 1.00 34.41 H new ATOM 0 HE1 TYR A 8 -6.236 -10.758 -6.126 1.00 14.32 H new ATOM 0 HE2 TYR A 8 -6.453 -7.373 -8.710 1.00 73.33 H new ATOM 0 HH TYR A 8 -4.604 -7.980 -7.669 1.00 2.14 H new ATOM 139 N ARG A 9 -10.944 -9.865 -5.331 1.00 64.54 N ATOM 140 CA ARG A 9 -10.693 -9.901 -3.896 1.00 32.44 C ATOM 141 C ARG A 9 -9.291 -10.427 -3.601 1.00 74.32 C ATOM 142 O ARG A 9 -9.091 -11.609 -3.320 1.00 35.03 O ATOM 143 CB ARG A 9 -11.735 -10.777 -3.196 1.00 51.45 C ATOM 144 CG ARG A 9 -12.966 -10.011 -2.739 1.00 3.31 C ATOM 145 CD ARG A 9 -13.959 -9.823 -3.875 1.00 10.52 C ATOM 146 NE ARG A 9 -13.677 -8.620 -4.655 1.00 32.42 N ATOM 147 CZ ARG A 9 -14.277 -8.333 -5.805 1.00 20.13 C ATOM 148 NH1 ARG A 9 -15.187 -9.157 -6.305 1.00 54.22 N ATOM 149 NH2 ARG A 9 -13.967 -7.220 -6.456 1.00 43.51 N ATOM 0 H ARG A 9 -11.040 -10.783 -5.765 1.00 64.54 H new ATOM 0 HA ARG A 9 -10.768 -8.883 -3.515 1.00 32.44 H new ATOM 0 HB2 ARG A 9 -12.043 -11.572 -3.874 1.00 51.45 H new ATOM 0 HB3 ARG A 9 -11.274 -11.256 -2.332 1.00 51.45 H new ATOM 0 HG2 ARG A 9 -13.446 -10.547 -1.920 1.00 3.31 H new ATOM 0 HG3 ARG A 9 -12.667 -9.037 -2.351 1.00 3.31 H new ATOM 0 HD2 ARG A 9 -13.931 -10.694 -4.529 1.00 10.52 H new ATOM 0 HD3 ARG A 9 -14.968 -9.763 -3.468 1.00 10.52 H new ATOM 0 HE ARG A 9 -12.982 -7.965 -4.297 1.00 32.42 H new ATOM 0 HH11 ARG A 9 -15.428 -10.014 -5.807 1.00 54.22 H new ATOM 0 HH12 ARG A 9 -15.646 -8.934 -7.188 1.00 54.22 H new ATOM 0 HH21 ARG A 9 -13.267 -6.584 -6.074 1.00 43.51 H new ATOM 0 HH22 ARG A 9 -14.428 -7.000 -7.339 1.00 43.51 H new ATOM 163 N PRO A 10 -8.297 -9.530 -3.668 1.00 25.12 N ATOM 164 CA PRO A 10 -6.896 -9.880 -3.412 1.00 33.44 C ATOM 165 C PRO A 10 -6.639 -10.203 -1.944 1.00 24.22 C ATOM 166 O PRO A 10 -6.920 -9.392 -1.061 1.00 70.34 O ATOM 167 CB PRO A 10 -6.134 -8.619 -3.823 1.00 41.45 C ATOM 168 CG PRO A 10 -7.120 -7.513 -3.667 1.00 43.45 C ATOM 169 CD PRO A 10 -8.462 -8.105 -3.998 1.00 0.44 C ATOM 0 HA PRO A 10 -6.593 -10.774 -3.957 1.00 33.44 H new ATOM 0 HB2 PRO A 10 -5.259 -8.462 -3.192 1.00 41.45 H new ATOM 0 HB3 PRO A 10 -5.777 -8.689 -4.851 1.00 41.45 H new ATOM 0 HG2 PRO A 10 -7.107 -7.119 -2.651 1.00 43.45 H new ATOM 0 HG3 PRO A 10 -6.884 -6.683 -4.333 1.00 43.45 H new ATOM 0 HD2 PRO A 10 -9.259 -7.647 -3.412 1.00 0.44 H new ATOM 0 HD3 PRO A 10 -8.716 -7.963 -5.048 1.00 0.44 H new ATOM 177 N SER A 11 -6.102 -11.392 -1.689 1.00 64.24 N ATOM 178 CA SER A 11 -5.809 -11.823 -0.327 1.00 70.25 C ATOM 179 C SER A 11 -4.619 -11.056 0.241 1.00 31.23 C ATOM 180 O SER A 11 -3.489 -11.545 0.232 1.00 11.42 O ATOM 181 CB SER A 11 -5.524 -13.326 -0.296 1.00 1.02 C ATOM 182 OG SER A 11 -6.723 -14.070 -0.167 1.00 51.03 O ATOM 0 H SER A 11 -5.861 -12.074 -2.408 1.00 64.24 H new ATOM 0 HA SER A 11 -6.682 -11.613 0.291 1.00 70.25 H new ATOM 0 HB2 SER A 11 -5.006 -13.620 -1.209 1.00 1.02 H new ATOM 0 HB3 SER A 11 -4.858 -13.556 0.536 1.00 1.02 H new ATOM 0 HG SER A 11 -6.514 -15.027 -0.151 1.00 51.03 H new ATOM 188 N VAL A 12 -4.882 -9.851 0.736 1.00 1.22 N ATOM 189 CA VAL A 12 -3.834 -9.015 1.311 1.00 73.15 C ATOM 190 C VAL A 12 -3.387 -9.549 2.666 1.00 25.43 C ATOM 191 O VAL A 12 -4.137 -10.220 3.376 1.00 63.34 O ATOM 192 CB VAL A 12 -4.306 -7.558 1.476 1.00 61.15 C ATOM 193 CG1 VAL A 12 -4.467 -6.892 0.118 1.00 51.23 C ATOM 194 CG2 VAL A 12 -5.607 -7.506 2.262 1.00 2.52 C ATOM 0 H VAL A 12 -5.812 -9.431 0.751 1.00 1.22 H new ATOM 0 HA VAL A 12 -2.993 -9.041 0.618 1.00 73.15 H new ATOM 0 HB VAL A 12 -3.548 -7.010 2.035 1.00 61.15 H new ATOM 0 HG11 VAL A 12 -4.801 -5.863 0.254 1.00 51.23 H new ATOM 0 HG12 VAL A 12 -3.511 -6.897 -0.405 1.00 51.23 H new ATOM 0 HG13 VAL A 12 -5.205 -7.438 -0.470 1.00 51.23 H new ATOM 0 HG21 VAL A 12 -5.926 -6.469 2.369 1.00 2.52 H new ATOM 0 HG22 VAL A 12 -6.375 -8.069 1.732 1.00 2.52 H new ATOM 0 HG23 VAL A 12 -5.453 -7.942 3.249 1.00 2.52 H new ATOM 204 N PRO A 13 -2.134 -9.246 3.037 1.00 2.15 N ATOM 205 CA PRO A 13 -1.557 -9.685 4.312 1.00 55.02 C ATOM 206 C PRO A 13 -2.187 -8.978 5.507 1.00 34.11 C ATOM 207 O PRO A 13 -2.876 -7.970 5.352 1.00 60.12 O ATOM 208 CB PRO A 13 -0.080 -9.304 4.183 1.00 74.31 C ATOM 209 CG PRO A 13 -0.063 -8.179 3.207 1.00 51.10 C ATOM 210 CD PRO A 13 -1.184 -8.450 2.242 1.00 61.31 C ATOM 0 HA PRO A 13 -1.723 -10.747 4.490 1.00 55.02 H new ATOM 0 HB2 PRO A 13 0.336 -9.001 5.144 1.00 74.31 H new ATOM 0 HB3 PRO A 13 0.516 -10.145 3.828 1.00 74.31 H new ATOM 0 HG2 PRO A 13 -0.205 -7.223 3.711 1.00 51.10 H new ATOM 0 HG3 PRO A 13 0.894 -8.127 2.688 1.00 51.10 H new ATOM 0 HD2 PRO A 13 -1.637 -7.526 1.882 1.00 61.31 H new ATOM 0 HD3 PRO A 13 -0.836 -8.997 1.366 1.00 61.31 H new ATOM 218 N ALA A 14 -1.946 -9.513 6.700 1.00 75.25 N ATOM 219 CA ALA A 14 -2.488 -8.932 7.921 1.00 13.33 C ATOM 220 C ALA A 14 -1.938 -7.529 8.153 1.00 42.44 C ATOM 221 O ALA A 14 -2.564 -6.708 8.824 1.00 52.21 O ATOM 222 CB ALA A 14 -2.179 -9.825 9.113 1.00 30.24 C ATOM 0 H ALA A 14 -1.379 -10.348 6.846 1.00 75.25 H new ATOM 0 HA ALA A 14 -3.569 -8.856 7.808 1.00 13.33 H new ATOM 0 HB1 ALA A 14 -2.590 -9.378 10.018 1.00 30.24 H new ATOM 0 HB2 ALA A 14 -2.626 -10.807 8.958 1.00 30.24 H new ATOM 0 HB3 ALA A 14 -1.099 -9.931 9.218 1.00 30.24 H new ATOM 228 N HIS A 15 -0.762 -7.259 7.593 1.00 34.32 N ATOM 229 CA HIS A 15 -0.127 -5.954 7.739 1.00 74.30 C ATOM 230 C HIS A 15 0.220 -5.364 6.376 1.00 51.23 C ATOM 231 O HIS A 15 1.031 -5.921 5.636 1.00 42.51 O ATOM 232 CB HIS A 15 1.135 -6.071 8.594 1.00 51.41 C ATOM 233 CG HIS A 15 0.940 -6.871 9.845 1.00 54.03 C ATOM 234 ND1 HIS A 15 1.729 -7.951 10.178 1.00 60.42 N ATOM 235 CD2 HIS A 15 0.039 -6.742 10.847 1.00 73.04 C ATOM 236 CE1 HIS A 15 1.321 -8.453 11.330 1.00 61.44 C ATOM 237 NE2 HIS A 15 0.297 -7.737 11.757 1.00 73.32 N ATOM 0 H HIS A 15 -0.230 -7.927 7.034 1.00 34.32 H new ATOM 0 HA HIS A 15 -0.832 -5.287 8.235 1.00 74.30 H new ATOM 0 HB2 HIS A 15 1.925 -6.529 7.999 1.00 51.41 H new ATOM 0 HB3 HIS A 15 1.476 -5.071 8.862 1.00 51.41 H new ATOM 0 HD2 HIS A 15 -0.738 -5.995 10.917 1.00 73.04 H new ATOM 0 HE1 HIS A 15 1.752 -9.304 11.836 1.00 61.44 H new ATOM 0 HE2 HIS A 15 -0.219 -7.897 12.622 1.00 73.32 H new ATOM 245 N ARG A 16 -0.400 -4.234 6.050 1.00 32.32 N ATOM 246 CA ARG A 16 -0.158 -3.570 4.775 1.00 0.23 C ATOM 247 C ARG A 16 0.771 -2.373 4.954 1.00 11.51 C ATOM 248 O ARG A 16 0.576 -1.325 4.337 1.00 34.21 O ATOM 249 CB ARG A 16 -1.480 -3.115 4.154 1.00 62.12 C ATOM 250 CG ARG A 16 -2.257 -2.139 5.022 1.00 72.21 C ATOM 251 CD ARG A 16 -3.652 -1.891 4.469 1.00 21.03 C ATOM 252 NE ARG A 16 -4.478 -1.119 5.394 1.00 23.20 N ATOM 253 CZ ARG A 16 -5.805 -1.087 5.343 1.00 43.02 C ATOM 254 NH1 ARG A 16 -6.453 -1.780 4.417 1.00 63.12 N ATOM 255 NH2 ARG A 16 -6.486 -0.361 6.220 1.00 53.24 N ATOM 0 H ARG A 16 -1.073 -3.760 6.651 1.00 32.32 H new ATOM 0 HA ARG A 16 0.322 -4.285 4.107 1.00 0.23 H new ATOM 0 HB2 ARG A 16 -1.277 -2.649 3.190 1.00 62.12 H new ATOM 0 HB3 ARG A 16 -2.101 -3.990 3.961 1.00 62.12 H new ATOM 0 HG2 ARG A 16 -2.331 -2.531 6.036 1.00 72.21 H new ATOM 0 HG3 ARG A 16 -1.716 -1.195 5.084 1.00 72.21 H new ATOM 0 HD2 ARG A 16 -3.577 -1.360 3.520 1.00 21.03 H new ATOM 0 HD3 ARG A 16 -4.135 -2.846 4.262 1.00 21.03 H new ATOM 0 HE ARG A 16 -4.010 -0.575 6.119 1.00 23.20 H new ATOM 0 HH11 ARG A 16 -5.933 -2.340 3.741 1.00 63.12 H new ATOM 0 HH12 ARG A 16 -7.472 -1.754 4.380 1.00 63.12 H new ATOM 0 HH21 ARG A 16 -5.991 0.173 6.934 1.00 53.24 H new ATOM 0 HH22 ARG A 16 -7.505 -0.337 6.180 1.00 53.24 H new ATOM 269 N ARG A 17 1.781 -2.535 5.802 1.00 31.24 N ATOM 270 CA ARG A 17 2.739 -1.468 6.064 1.00 52.43 C ATOM 271 C ARG A 17 3.876 -1.963 6.952 1.00 63.12 C ATOM 272 O ARG A 17 3.927 -3.138 7.316 1.00 64.15 O ATOM 273 CB ARG A 17 2.041 -0.278 6.726 1.00 20.44 C ATOM 274 CG ARG A 17 1.868 0.917 5.804 1.00 13.32 C ATOM 275 CD ARG A 17 0.541 1.619 6.046 1.00 54.34 C ATOM 276 NE ARG A 17 0.486 2.925 5.394 1.00 54.20 N ATOM 277 CZ ARG A 17 1.163 3.987 5.817 1.00 62.43 C ATOM 278 NH1 ARG A 17 1.944 3.897 6.885 1.00 73.32 N ATOM 279 NH2 ARG A 17 1.061 5.141 5.170 1.00 24.13 N ATOM 0 H ARG A 17 1.957 -3.396 6.320 1.00 31.24 H new ATOM 0 HA ARG A 17 3.159 -1.149 5.110 1.00 52.43 H new ATOM 0 HB2 ARG A 17 1.061 -0.595 7.083 1.00 20.44 H new ATOM 0 HB3 ARG A 17 2.615 0.029 7.600 1.00 20.44 H new ATOM 0 HG2 ARG A 17 2.686 1.620 5.960 1.00 13.32 H new ATOM 0 HG3 ARG A 17 1.923 0.588 4.766 1.00 13.32 H new ATOM 0 HD2 ARG A 17 -0.272 0.995 5.676 1.00 54.34 H new ATOM 0 HD3 ARG A 17 0.386 1.742 7.118 1.00 54.34 H new ATOM 0 HE ARG A 17 -0.105 3.027 4.569 1.00 54.20 H new ATOM 0 HH11 ARG A 17 2.026 3.011 7.384 1.00 73.32 H new ATOM 0 HH12 ARG A 17 2.463 4.714 7.208 1.00 73.32 H new ATOM 0 HH21 ARG A 17 0.462 5.213 4.347 1.00 24.13 H new ATOM 0 HH22 ARG A 17 1.581 5.956 5.495 1.00 24.13 H new ATOM 293 N VAL A 18 4.788 -1.059 7.297 1.00 14.01 N ATOM 294 CA VAL A 18 5.924 -1.403 8.143 1.00 62.52 C ATOM 295 C VAL A 18 5.569 -1.274 9.620 1.00 44.22 C ATOM 296 O VAL A 18 6.192 -1.902 10.476 1.00 64.22 O ATOM 297 CB VAL A 18 7.142 -0.510 7.838 1.00 35.42 C ATOM 298 CG1 VAL A 18 6.849 0.936 8.207 1.00 34.12 C ATOM 299 CG2 VAL A 18 8.372 -1.018 8.574 1.00 30.44 C ATOM 0 H VAL A 18 4.762 -0.083 7.003 1.00 14.01 H new ATOM 0 HA VAL A 18 6.179 -2.440 7.924 1.00 62.52 H new ATOM 0 HB VAL A 18 7.344 -0.553 6.768 1.00 35.42 H new ATOM 0 HG11 VAL A 18 7.720 1.552 7.985 1.00 34.12 H new ATOM 0 HG12 VAL A 18 5.996 1.293 7.630 1.00 34.12 H new ATOM 0 HG13 VAL A 18 6.621 1.001 9.271 1.00 34.12 H new ATOM 0 HG21 VAL A 18 9.223 -0.376 8.347 1.00 30.44 H new ATOM 0 HG22 VAL A 18 8.184 -1.006 9.648 1.00 30.44 H new ATOM 0 HG23 VAL A 18 8.592 -2.037 8.255 1.00 30.44 H new ATOM 309 N ARG A 19 4.564 -0.455 9.912 1.00 42.24 N ATOM 310 CA ARG A 19 4.126 -0.242 11.286 1.00 45.12 C ATOM 311 C ARG A 19 2.624 0.015 11.344 1.00 15.10 C ATOM 312 O ARG A 19 2.162 0.887 12.079 1.00 51.41 O ATOM 313 CB ARG A 19 4.880 0.935 11.907 1.00 4.32 C ATOM 314 CG ARG A 19 6.340 0.634 12.206 1.00 11.15 C ATOM 315 CD ARG A 19 7.095 1.889 12.618 1.00 74.53 C ATOM 316 NE ARG A 19 8.514 1.625 12.841 1.00 34.04 N ATOM 317 CZ ARG A 19 9.316 2.444 13.512 1.00 22.44 C ATOM 318 NH1 ARG A 19 8.842 3.571 14.023 1.00 13.40 N ATOM 319 NH2 ARG A 19 10.596 2.134 13.674 1.00 4.31 N ATOM 0 H ARG A 19 4.038 0.072 9.215 1.00 42.24 H new ATOM 0 HA ARG A 19 4.345 -1.146 11.855 1.00 45.12 H new ATOM 0 HB2 ARG A 19 4.825 1.788 11.231 1.00 4.32 H new ATOM 0 HB3 ARG A 19 4.382 1.228 12.831 1.00 4.32 H new ATOM 0 HG2 ARG A 19 6.404 -0.108 13.002 1.00 11.15 H new ATOM 0 HG3 ARG A 19 6.811 0.198 11.325 1.00 11.15 H new ATOM 0 HD2 ARG A 19 6.985 2.649 11.844 1.00 74.53 H new ATOM 0 HD3 ARG A 19 6.654 2.295 13.529 1.00 74.53 H new ATOM 0 HE ARG A 19 8.910 0.765 12.461 1.00 34.04 H new ATOM 0 HH11 ARG A 19 7.858 3.812 13.902 1.00 13.40 H new ATOM 0 HH12 ARG A 19 9.461 4.198 14.538 1.00 13.40 H new ATOM 0 HH21 ARG A 19 10.964 1.267 13.283 1.00 4.31 H new ATOM 0 HH22 ARG A 19 11.212 2.763 14.189 1.00 4.31 H new ATOM 333 N GLU A 20 1.867 -0.750 10.564 1.00 73.32 N ATOM 334 CA GLU A 20 0.416 -0.604 10.526 1.00 4.43 C ATOM 335 C GLU A 20 -0.181 -0.744 11.923 1.00 20.35 C ATOM 336 O GLU A 20 0.468 -1.248 12.840 1.00 4.20 O ATOM 337 CB GLU A 20 -0.200 -1.644 9.589 1.00 24.51 C ATOM 338 CG GLU A 20 -0.032 -3.075 10.074 1.00 43.25 C ATOM 339 CD GLU A 20 -1.179 -3.531 10.953 1.00 34.41 C ATOM 340 OE1 GLU A 20 -2.182 -4.036 10.405 1.00 65.52 O ATOM 341 OE2 GLU A 20 -1.076 -3.384 12.189 1.00 40.24 O ATOM 0 H GLU A 20 2.234 -1.477 9.950 1.00 73.32 H new ATOM 0 HA GLU A 20 0.187 0.393 10.150 1.00 4.43 H new ATOM 0 HB2 GLU A 20 -1.263 -1.431 9.472 1.00 24.51 H new ATOM 0 HB3 GLU A 20 0.255 -1.547 8.603 1.00 24.51 H new ATOM 0 HG2 GLU A 20 0.048 -3.739 9.214 1.00 43.25 H new ATOM 0 HG3 GLU A 20 0.902 -3.159 10.629 1.00 43.25 H new ATOM 348 N SER A 21 -1.422 -0.295 12.078 1.00 74.12 N ATOM 349 CA SER A 21 -2.107 -0.366 13.364 1.00 63.35 C ATOM 350 C SER A 21 -3.591 -0.048 13.207 1.00 4.25 C ATOM 351 O SER A 21 -4.083 0.982 13.669 1.00 45.21 O ATOM 352 CB SER A 21 -1.467 0.603 14.360 1.00 75.22 C ATOM 353 OG SER A 21 -2.261 0.731 15.527 1.00 41.41 O ATOM 0 H SER A 21 -1.974 0.122 11.329 1.00 74.12 H new ATOM 0 HA SER A 21 -2.010 -1.383 13.745 1.00 63.35 H new ATOM 0 HB2 SER A 21 -0.472 0.248 14.630 1.00 75.22 H new ATOM 0 HB3 SER A 21 -1.341 1.580 13.893 1.00 75.22 H new ATOM 0 HG SER A 21 -3.171 0.994 15.276 1.00 41.41 H new ATOM 359 N PRO A 22 -4.322 -0.953 12.541 1.00 52.13 N ATOM 360 CA PRO A 22 -5.761 -0.792 12.308 1.00 45.10 C ATOM 361 C PRO A 22 -6.575 -0.933 13.590 1.00 64.44 C ATOM 362 O PRO A 22 -6.026 -1.199 14.660 1.00 44.51 O ATOM 363 CB PRO A 22 -6.092 -1.927 11.336 1.00 62.10 C ATOM 364 CG PRO A 22 -5.047 -2.959 11.588 1.00 42.52 C ATOM 365 CD PRO A 22 -3.802 -2.203 11.963 1.00 23.51 C ATOM 0 HA PRO A 22 -6.004 0.199 11.925 1.00 45.10 H new ATOM 0 HB2 PRO A 22 -7.091 -2.323 11.516 1.00 62.10 H new ATOM 0 HB3 PRO A 22 -6.067 -1.583 10.302 1.00 62.10 H new ATOM 0 HG2 PRO A 22 -5.350 -3.634 12.388 1.00 42.52 H new ATOM 0 HG3 PRO A 22 -4.880 -3.571 10.701 1.00 42.52 H new ATOM 0 HD2 PRO A 22 -3.197 -2.756 12.681 1.00 23.51 H new ATOM 0 HD3 PRO A 22 -3.171 -2.012 11.095 1.00 23.51 H new ATOM 373 N LEU A 23 -7.886 -0.756 13.475 1.00 40.45 N ATOM 374 CA LEU A 23 -8.777 -0.864 14.625 1.00 64.12 C ATOM 375 C LEU A 23 -9.210 -2.310 14.844 1.00 64.23 C ATOM 376 O LEU A 23 -9.299 -2.777 15.979 1.00 12.32 O ATOM 377 CB LEU A 23 -10.006 0.024 14.428 1.00 13.22 C ATOM 378 CG LEU A 23 -9.776 1.530 14.565 1.00 24.41 C ATOM 379 CD1 LEU A 23 -9.075 1.845 15.878 1.00 54.13 C ATOM 380 CD2 LEU A 23 -8.967 2.055 13.388 1.00 72.44 C ATOM 0 H LEU A 23 -8.356 -0.537 12.597 1.00 40.45 H new ATOM 0 HA LEU A 23 -8.233 -0.529 15.508 1.00 64.12 H new ATOM 0 HB2 LEU A 23 -10.416 -0.172 13.437 1.00 13.22 H new ATOM 0 HB3 LEU A 23 -10.765 -0.275 15.151 1.00 13.22 H new ATOM 0 HG LEU A 23 -10.746 2.028 14.565 1.00 24.41 H new ATOM 0 HD11 LEU A 23 -8.920 2.921 15.958 1.00 54.13 H new ATOM 0 HD12 LEU A 23 -9.691 1.504 16.710 1.00 54.13 H new ATOM 0 HD13 LEU A 23 -8.112 1.336 15.907 1.00 54.13 H new ATOM 0 HD21 LEU A 23 -8.813 3.128 13.502 1.00 72.44 H new ATOM 0 HD22 LEU A 23 -8.001 1.551 13.357 1.00 72.44 H new ATOM 0 HD23 LEU A 23 -9.507 1.863 12.461 1.00 72.44 H new ATOM 392 N SER A 24 -9.475 -3.015 13.749 1.00 71.34 N ATOM 393 CA SER A 24 -9.900 -4.408 13.821 1.00 71.33 C ATOM 394 C SER A 24 -8.700 -5.347 13.741 1.00 32.24 C ATOM 395 O SER A 24 -8.726 -6.346 13.023 1.00 60.15 O ATOM 396 CB SER A 24 -10.883 -4.723 12.692 1.00 54.44 C ATOM 397 OG SER A 24 -10.475 -4.118 11.477 1.00 54.32 O ATOM 0 H SER A 24 -9.403 -2.644 12.801 1.00 71.34 H new ATOM 0 HA SER A 24 -10.397 -4.561 14.779 1.00 71.33 H new ATOM 0 HB2 SER A 24 -10.954 -5.802 12.558 1.00 54.44 H new ATOM 0 HB3 SER A 24 -11.878 -4.369 12.962 1.00 54.44 H new ATOM 0 HG SER A 24 -11.119 -4.336 10.771 1.00 54.32 H new ATOM 403 N SER A 25 -7.649 -5.018 14.486 1.00 73.31 N ATOM 404 CA SER A 25 -6.437 -5.829 14.498 1.00 73.00 C ATOM 405 C SER A 25 -6.578 -7.002 15.464 1.00 44.40 C ATOM 406 O SER A 25 -6.177 -8.125 15.157 1.00 53.42 O ATOM 407 CB SER A 25 -5.230 -4.974 14.888 1.00 12.10 C ATOM 408 OG SER A 25 -4.015 -5.637 14.584 1.00 75.15 O ATOM 0 H SER A 25 -7.613 -4.196 15.089 1.00 73.31 H new ATOM 0 HA SER A 25 -6.284 -6.224 13.494 1.00 73.00 H new ATOM 0 HB2 SER A 25 -5.270 -4.021 14.360 1.00 12.10 H new ATOM 0 HB3 SER A 25 -5.269 -4.750 15.954 1.00 12.10 H new ATOM 0 HG SER A 25 -3.259 -5.069 14.841 1.00 75.15 H new ATOM 414 N ASP A 26 -7.149 -6.732 16.633 1.00 43.24 N ATOM 415 CA ASP A 26 -7.344 -7.764 17.645 1.00 44.53 C ATOM 416 C ASP A 26 -8.636 -8.534 17.393 1.00 12.35 C ATOM 417 O ASP A 26 -8.768 -9.691 17.791 1.00 40.10 O ATOM 418 CB ASP A 26 -7.370 -7.140 19.041 1.00 51.21 C ATOM 419 CG ASP A 26 -8.710 -6.510 19.368 1.00 22.25 C ATOM 420 OD1 ASP A 26 -9.486 -7.128 20.127 1.00 14.12 O ATOM 421 OD2 ASP A 26 -8.981 -5.400 18.867 1.00 54.41 O ATOM 0 H ASP A 26 -7.485 -5.808 16.903 1.00 43.24 H new ATOM 0 HA ASP A 26 -6.509 -8.462 17.584 1.00 44.53 H new ATOM 0 HB2 ASP A 26 -7.141 -7.905 19.782 1.00 51.21 H new ATOM 0 HB3 ASP A 26 -6.589 -6.383 19.112 1.00 51.21 H new ATOM 426 N ALA A 27 -9.588 -7.883 16.732 1.00 22.02 N ATOM 427 CA ALA A 27 -10.869 -8.507 16.427 1.00 14.13 C ATOM 428 C ALA A 27 -10.682 -9.756 15.573 1.00 35.22 C ATOM 429 O ALA A 27 -11.552 -10.627 15.532 1.00 30.24 O ATOM 430 CB ALA A 27 -11.785 -7.516 15.723 1.00 4.13 C ATOM 0 H ALA A 27 -9.496 -6.924 16.398 1.00 22.02 H new ATOM 0 HA ALA A 27 -11.331 -8.808 17.367 1.00 14.13 H new ATOM 0 HB1 ALA A 27 -12.738 -7.996 15.501 1.00 4.13 H new ATOM 0 HB2 ALA A 27 -11.954 -6.654 16.369 1.00 4.13 H new ATOM 0 HB3 ALA A 27 -11.320 -7.187 14.794 1.00 4.13 H new ATOM 436 N ILE A 28 -9.544 -9.837 14.892 1.00 13.14 N ATOM 437 CA ILE A 28 -9.244 -10.980 14.040 1.00 73.34 C ATOM 438 C ILE A 28 -9.057 -12.248 14.866 1.00 75.32 C ATOM 439 O ILE A 28 -9.268 -13.358 14.376 1.00 60.12 O ATOM 440 CB ILE A 28 -7.977 -10.738 13.198 1.00 13.02 C ATOM 441 CG1 ILE A 28 -8.154 -9.501 12.315 1.00 73.44 C ATOM 442 CG2 ILE A 28 -7.663 -11.961 12.350 1.00 61.11 C ATOM 443 CD1 ILE A 28 -9.311 -9.611 11.346 1.00 31.21 C ATOM 0 H ILE A 28 -8.815 -9.124 14.914 1.00 13.14 H new ATOM 0 HA ILE A 28 -10.096 -11.107 13.372 1.00 73.34 H new ATOM 0 HB ILE A 28 -7.138 -10.563 13.872 1.00 13.02 H new ATOM 0 HG12 ILE A 28 -8.305 -8.629 12.951 1.00 73.44 H new ATOM 0 HG13 ILE A 28 -7.235 -9.331 11.754 1.00 73.44 H new ATOM 0 HG21 ILE A 28 -6.765 -11.774 11.761 1.00 61.11 H new ATOM 0 HG22 ILE A 28 -7.499 -12.821 12.999 1.00 61.11 H new ATOM 0 HG23 ILE A 28 -8.500 -12.165 11.682 1.00 61.11 H new ATOM 0 HD11 ILE A 28 -9.377 -8.699 10.753 1.00 31.21 H new ATOM 0 HD12 ILE A 28 -9.152 -10.463 10.685 1.00 31.21 H new ATOM 0 HD13 ILE A 28 -10.239 -9.750 11.901 1.00 31.21 H new ATOM 455 N PHE A 29 -8.662 -12.076 16.123 1.00 75.02 N ATOM 456 CA PHE A 29 -8.448 -13.207 17.019 1.00 40.44 C ATOM 457 C PHE A 29 -9.674 -13.447 17.894 1.00 74.20 C ATOM 458 O PHE A 29 -9.870 -14.542 18.421 1.00 34.41 O ATOM 459 CB PHE A 29 -7.220 -12.962 17.898 1.00 61.02 C ATOM 460 CG PHE A 29 -6.658 -14.216 18.505 1.00 50.31 C ATOM 461 CD1 PHE A 29 -5.547 -14.832 17.952 1.00 40.52 C ATOM 462 CD2 PHE A 29 -7.241 -14.779 19.629 1.00 55.34 C ATOM 463 CE1 PHE A 29 -5.027 -15.985 18.508 1.00 32.12 C ATOM 464 CE2 PHE A 29 -6.726 -15.932 20.190 1.00 41.24 C ATOM 465 CZ PHE A 29 -5.618 -16.536 19.628 1.00 32.50 C ATOM 0 H PHE A 29 -8.484 -11.164 16.544 1.00 75.02 H new ATOM 0 HA PHE A 29 -8.279 -14.095 16.410 1.00 40.44 H new ATOM 0 HB2 PHE A 29 -6.447 -12.478 17.301 1.00 61.02 H new ATOM 0 HB3 PHE A 29 -7.487 -12.269 18.696 1.00 61.02 H new ATOM 0 HD1 PHE A 29 -5.082 -14.406 17.076 1.00 40.52 H new ATOM 0 HD2 PHE A 29 -8.108 -14.311 20.072 1.00 55.34 H new ATOM 0 HE1 PHE A 29 -4.160 -16.455 18.068 1.00 32.12 H new ATOM 0 HE2 PHE A 29 -7.189 -16.360 21.067 1.00 41.24 H new ATOM 0 HZ PHE A 29 -5.214 -17.438 20.064 1.00 32.50 H new ATOM 475 N LYS A 30 -10.498 -12.415 18.045 1.00 24.20 N ATOM 476 CA LYS A 30 -11.706 -12.512 18.855 1.00 1.13 C ATOM 477 C LYS A 30 -12.633 -13.600 18.322 1.00 2.14 C ATOM 478 O LYS A 30 -13.497 -14.099 19.043 1.00 5.11 O ATOM 479 CB LYS A 30 -12.439 -11.169 18.877 1.00 2.45 C ATOM 480 CG LYS A 30 -13.399 -10.980 17.715 1.00 24.25 C ATOM 481 CD LYS A 30 -14.823 -11.337 18.106 1.00 53.45 C ATOM 482 CE LYS A 30 -15.594 -11.917 16.930 1.00 54.11 C ATOM 483 NZ LYS A 30 -16.094 -10.853 16.015 1.00 61.50 N ATOM 0 H LYS A 30 -10.351 -11.501 17.616 1.00 24.20 H new ATOM 0 HA LYS A 30 -11.412 -12.775 19.871 1.00 1.13 H new ATOM 0 HB2 LYS A 30 -12.992 -11.082 19.812 1.00 2.45 H new ATOM 0 HB3 LYS A 30 -11.705 -10.364 18.865 1.00 2.45 H new ATOM 0 HG2 LYS A 30 -13.362 -9.945 17.376 1.00 24.25 H new ATOM 0 HG3 LYS A 30 -13.084 -11.601 16.877 1.00 24.25 H new ATOM 0 HD2 LYS A 30 -14.807 -12.058 18.923 1.00 53.45 H new ATOM 0 HD3 LYS A 30 -15.334 -10.448 18.475 1.00 53.45 H new ATOM 0 HE2 LYS A 30 -14.951 -12.600 16.375 1.00 54.11 H new ATOM 0 HE3 LYS A 30 -16.436 -12.502 17.301 1.00 54.11 H new ATOM 0 HZ1 LYS A 30 -16.614 -11.289 15.227 1.00 61.50 H new ATOM 0 HZ2 LYS A 30 -16.728 -10.216 16.538 1.00 61.50 H new ATOM 0 HZ3 LYS A 30 -15.289 -10.311 15.641 1.00 61.50 H new ATOM 497 N GLN A 31 -12.446 -13.963 17.058 1.00 42.04 N ATOM 498 CA GLN A 31 -13.265 -14.993 16.430 1.00 54.42 C ATOM 499 C GLN A 31 -13.154 -16.313 17.185 1.00 3.10 C ATOM 500 O GLN A 31 -14.065 -17.140 17.148 1.00 40.41 O ATOM 501 CB GLN A 31 -12.847 -15.189 14.972 1.00 50.44 C ATOM 502 CG GLN A 31 -13.658 -16.248 14.243 1.00 24.52 C ATOM 503 CD GLN A 31 -13.166 -16.490 12.830 1.00 61.32 C ATOM 504 OE1 GLN A 31 -12.220 -15.849 12.371 1.00 23.41 O ATOM 505 NE2 GLN A 31 -13.807 -17.419 12.130 1.00 31.24 N ATOM 0 H GLN A 31 -11.735 -13.559 16.448 1.00 42.04 H new ATOM 0 HA GLN A 31 -14.304 -14.664 16.461 1.00 54.42 H new ATOM 0 HB2 GLN A 31 -12.946 -14.241 14.444 1.00 50.44 H new ATOM 0 HB3 GLN A 31 -11.793 -15.464 14.939 1.00 50.44 H new ATOM 0 HG2 GLN A 31 -13.616 -17.182 14.803 1.00 24.52 H new ATOM 0 HG3 GLN A 31 -14.704 -15.942 14.212 1.00 24.52 H new ATOM 0 HE21 GLN A 31 -14.586 -17.927 12.549 1.00 31.24 H new ATOM 0 HE22 GLN A 31 -13.520 -17.625 11.173 1.00 31.24 H new ATOM 514 N SER A 32 -12.030 -16.504 17.869 1.00 34.34 N ATOM 515 CA SER A 32 -11.798 -17.726 18.630 1.00 24.33 C ATOM 516 C SER A 32 -12.418 -17.627 20.020 1.00 32.15 C ATOM 517 O SER A 32 -13.023 -18.580 20.512 1.00 33.34 O ATOM 518 CB SER A 32 -10.297 -18.001 18.748 1.00 72.24 C ATOM 519 OG SER A 32 -10.055 -19.279 19.310 1.00 73.21 O ATOM 0 H SER A 32 -11.267 -15.829 17.912 1.00 34.34 H new ATOM 0 HA SER A 32 -12.271 -18.551 18.098 1.00 24.33 H new ATOM 0 HB2 SER A 32 -9.834 -17.940 17.763 1.00 72.24 H new ATOM 0 HB3 SER A 32 -9.831 -17.234 19.367 1.00 72.24 H new ATOM 0 HG SER A 32 -9.089 -19.431 19.373 1.00 73.21 H new ATOM 525 N HIS A 33 -12.264 -16.466 20.649 1.00 25.34 N ATOM 526 CA HIS A 33 -12.809 -16.241 21.983 1.00 2.23 C ATOM 527 C HIS A 33 -14.334 -16.215 21.949 1.00 1.45 C ATOM 528 O HIS A 33 -14.934 -15.601 21.067 1.00 51.34 O ATOM 529 CB HIS A 33 -12.277 -14.928 22.559 1.00 32.03 C ATOM 530 CG HIS A 33 -12.276 -14.888 24.057 1.00 64.05 C ATOM 531 ND1 HIS A 33 -11.864 -15.948 24.837 1.00 11.42 N ATOM 532 CD2 HIS A 33 -12.637 -13.907 24.916 1.00 22.13 C ATOM 533 CE1 HIS A 33 -11.974 -15.621 26.112 1.00 10.35 C ATOM 534 NE2 HIS A 33 -12.440 -14.387 26.188 1.00 73.22 N ATOM 0 H HIS A 33 -11.766 -15.667 20.256 1.00 25.34 H new ATOM 0 HA HIS A 33 -12.492 -17.065 22.623 1.00 2.23 H new ATOM 0 HB2 HIS A 33 -11.261 -14.768 22.199 1.00 32.03 H new ATOM 0 HB3 HIS A 33 -12.882 -14.104 22.182 1.00 32.03 H new ATOM 0 HD2 HIS A 33 -13.010 -12.929 24.651 1.00 22.13 H new ATOM 0 HE1 HIS A 33 -11.725 -16.255 26.950 1.00 10.35 H new ATOM 0 HE2 HIS A 33 -12.624 -13.874 27.050 1.00 73.22 H new TER 542 HIS A 33